CHEBI:199641 - 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid
ChEBI ID CHEBI:199641
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C30H50O3
Net Charge 0
Average Mass 458.727
Monoisotopic Mass 458.37600
InChI InChI=1S/C30H50O3/c1-20(2)23-13-14-26-28(5,25(23)12-9-19-31)17-18-29(6)24(15-16-30(26,29)7)21(3)10-8-11-22(4)27(32)33/h11,21,24-26,31H,8-10,12-19H2,1-7H3,(H,32,33)/b22-11+/t21-,24-,25-,26-,28+,29-,30+/m1/s1
InChIKey CZJIGFJHVBSALM-CWZIPENLSA-N
SMILES O=C(O)/C(=C/CC[C@H]([C@@H]1[C@@]2([C@@]([C@H]3[C@@]([C@@H](C(=C(C)C)CC3)CCCO)(C)CC2)(C)CC1)C)C)/C
Metabolite of Species Details
Russula lepida (NCBI:txid152963) See: PubMed
ChEBI Ontology
Outgoing 3,4-secocucurbita-4,24E-diene-3-hydroxy-26-carboxylic acid (CHEBI:199641) is a triterpenoid (CHEBI:36615)
IUPAC Name
(E,6R)-6-[(3R,3aR,5aS,6S,9aR,9bS)-6-(3-hydroxypropyl)-3a,5a,9b-trimethyl-7-propan-2-ylidene-2,3,4,5,6,8,9,9a-octahydro-1H-cyclopenta[a]naphthalen-3-yl]-2-methylhept-2-enoic acid
Manual Xref Database
78443371 ChemSpider
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